tert-butyl N-[2-hydroxy-3,5-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]carbamate

C29H44N4O6S — CID 86672788

About tert-butyl N-[2-hydroxy-3,5-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]carbamate

tert-butyl N-[2-hydroxy-3,5-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]carbamate (PubChem CID 86672788) has the molecular formula C29H44N4O6S and a molecular weight of 576.76 g/mol. Its IUPAC name is tert-butyl N-[2-hydroxy-3,5-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-hydroxy-3,5-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]carbamate
• PubChem CID: 86672788
• Molecular Formula: C29H44N4O6S
• Molecular Weight: 576.76 g/mol
• Exact Mass: 576.30
• IUPAC Name: tert-butyl N-[2-hydroxy-3,5-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]carbamate
• SMILES: Cc1cc(NC(=O)OC(C)(C)C)c(O)c(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CCC(C)CC1)NC2=O
• InChI: InChI=1S/C29H44N4O6S/c1-18-7-9-21(10-8-18)25-31-26(35)29(32-25)12-14-33(15-13-29)40(37,38)16-11-22-19(2)17-23(24(34)20(22)3)30-27(36)39-28(4,5)6/h17-18,21,34H,7-16H2,1-6H3,(H,30,36)(H,31,32,35)
• InChIKey: ZLMFVRBQAHQLLH-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 137.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.76
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-hydroxy-3,5-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]carbamate?

The IUPAC name of tert-butyl N-[2-hydroxy-3,5-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]carbamate (CID 86672788) is tert-butyl N-[2-hydroxy-3,5-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-hydroxy-3,5-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[2-hydroxy-3,5-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]carbamate is Cc1cc(NC(=O)OC(C)(C)C)c(O)c(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CCC(C)CC1)NC2=O.

What is the InChIKey of tert-butyl N-[2-hydroxy-3,5-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]carbamate?

The InChIKey is ZLMFVRBQAHQLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N4O6S/c1-18-7-9-21(10-8-18)25-31-26(35)29(32-25)12-14-33(15-13-29)40(37,38)16-11-22-19(2)17-23(24(34)20(22)3)30-27(36)39-28(4,5)6/h17-18,21,34H,7-16H2,1-6H3,(H,30,36)(H,31,32,35).

What are the key properties of tert-butyl N-[2-hydroxy-3,5-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]carbamate?

tert-butyl N-[2-hydroxy-3,5-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]carbamate has a molecular weight of 576.76 g/mol, XLogP of 4.42, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-hydroxy-3,5-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]carbamate is sourced from PubChem (CID 86672788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).